4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

C18H25N4OS+ — CID 6927305

IUPAC4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCc1cc(C)nc(SC[C@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)n1
InChIInChI=1S/C18H24N4OS/c1-12-9-13(2)21-18(20-12)24-11-16-10-19-17(23-16)14-5-7-15(8-6-14)22(3)4/h5-9,16-17,19H,10-11H2,1-4H3/p+1/t16-,17-/m1/s1
InChIKeyYKMGPLLJVCPUMA-IAGOWNOFSA-O
MW345.49 g/mol
LogP1.91
Rot. Bonds5

About 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (PubChem CID 6927305) has the molecular formula C18H25N4OS+ and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
PubChem CID6927305
Molecular FormulaC18H25N4OS+
Molecular Weight345.49 g/mol
Exact Mass345.17
IUPAC Name4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCc1cc(C)nc(SC[C@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)n1
InChIInChI=1S/C18H24N4OS/c1-12-9-13(2)21-18(20-12)24-11-16-10-19-17(23-16)14-5-7-15(8-6-14)22(3)4/h5-9,16-17,19H,10-11H2,1-4H3/p+1/t16-,17-/m1/s1
InChIKeyYKMGPLLJVCPUMA-IAGOWNOFSA-O
XLogP1.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (CID 6927305) is 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is Cc1cc(C)nc(SC[C@H]2C[NH2+][C@@H](c3ccc(N(C)C)cc3)O2)n1.
What is the InChIKey of 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The InChIKey is YKMGPLLJVCPUMA-IAGOWNOFSA-O. The full InChI is InChI=1S/C18H24N4OS/c1-12-9-13(2)21-18(20-12)24-11-16-10-19-17(23-16)14-5-7-15(8-6-14)22(3)4/h5-9,16-17,19H,10-11H2,1-4H3/p+1/t16-,17-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline has a molecular weight of 345.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 6927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).